N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide

C24H26ClF2N7O — CID 145012756

IUPACN-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESC=C(N[C@H]1CCC[C@@H](NC(=O)c2ncn(C)n2)C1)/C(F)=C\N=C(/C)c1c[nH]c2c(F)cc(Cl)cc12
InChIInChI=1S/C24H26ClF2N7O/c1-13(19-10-29-22-18(19)7-15(25)8-20(22)26)28-11-21(27)14(2)31-16-5-4-6-17(9-16)32-24(35)23-30-12-34(3)33-23/h7-8,10-12,16-17,29,31H,2,4-6,9H2,1,3H3,(H,32,35)/b21-11+,28-13+/t16-,17+/m0/s1
InChIKeyWSXCVJPGSYCDFJ-YUWVCJNFSA-N
MW501.97 g/mol
LogP4.55
Rot. Bonds7

About N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide

N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 145012756) has the molecular formula C24H26ClF2N7O and a molecular weight of 501.97 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
PubChem CID145012756
Molecular FormulaC24H26ClF2N7O
Molecular Weight501.97 g/mol
Exact Mass501.19
IUPAC NameN-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESC=C(N[C@H]1CCC[C@@H](NC(=O)c2ncn(C)n2)C1)/C(F)=C\N=C(/C)c1c[nH]c2c(F)cc(Cl)cc12
InChIInChI=1S/C24H26ClF2N7O/c1-13(19-10-29-22-18(19)7-15(25)8-20(22)26)28-11-21(27)14(2)31-16-5-4-6-17(9-16)32-24(35)23-30-12-34(3)33-23/h7-8,10-12,16-17,29,31H,2,4-6,9H2,1,3H3,(H,32,35)/b21-11+,28-13+/t16-,17+/m0/s1
InChIKeyWSXCVJPGSYCDFJ-YUWVCJNFSA-N
XLogP4.55
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(3,4-dichlorobenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114010
(R)-N-(1-(4-(4-fluorobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114012
N-((R)-1-(4-(4-fluorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204021
2-amino-N-((R)-1-(5-benzyl-4-hexyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204226
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204237
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
CID 66744663
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
CID 66744960
N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 164554050
US20230295157, Example 368
CID 162684315
US20230295157, Example 390
CID 162684688
US20230295157, Example 230
CID 162684711
US20230295157, Example 306
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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide (CID 145012756) is N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide is C=C(N[C@H]1CCC[C@@H](NC(=O)c2ncn(C)n2)C1)/C(F)=C\N=C(/C)c1c[nH]c2c(F)cc(Cl)cc12.
What is the InChIKey of N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is WSXCVJPGSYCDFJ-YUWVCJNFSA-N. The full InChI is InChI=1S/C24H26ClF2N7O/c1-13(19-10-29-22-18(19)7-15(25)8-20(22)26)28-11-21(27)14(2)31-16-5-4-6-17(9-16)32-24(35)23-30-12-34(3)33-23/h7-8,10-12,16-17,29,31H,2,4-6,9H2,1,3H3,(H,32,35)/b21-11+,28-13+/t16-,17+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide?
N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 145012756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).